5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C24H17Br2FN2O4 — CID 21375567

IUPAC5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H17Br2FN2O4/c1-31-21-8-15(4-7-20(21)32-13-14-2-5-18(27)6-3-14)12-28-29-24(30)22-10-16-9-17(25)11-19(26)23(16)33-22/h2-12H,13H2,1H3,(H,29,30)/b28-12-
InChIKeyWSCZKHURFCEKLS-NVJOKUIPSA-N
MW576.22 g/mol
LogP6.45
Rot. Bonds7

About 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375567) has the molecular formula C24H17Br2FN2O4 and a molecular weight of 576.22 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21375567
Molecular FormulaC24H17Br2FN2O4
Molecular Weight576.22 g/mol
Exact Mass573.95
IUPAC Name5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H17Br2FN2O4/c1-31-21-8-15(4-7-20(21)32-13-14-2-5-18(27)6-3-14)12-28-29-24(30)22-10-16-9-17(25)11-19(26)23(16)33-22/h2-12H,13H2,1H3,(H,29,30)/b28-12-
InChIKeyWSCZKHURFCEKLS-NVJOKUIPSA-N
XLogP6.45
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.22
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321
5,7-dibromo-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375973
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376341
5,7-dibromo-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375931
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375567) is 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is WSCZKHURFCEKLS-NVJOKUIPSA-N. The full InChI is InChI=1S/C24H17Br2FN2O4/c1-31-21-8-15(4-7-20(21)32-13-14-2-5-18(27)6-3-14)12-28-29-24(30)22-10-16-9-17(25)11-19(26)23(16)33-22/h2-12H,13H2,1H3,(H,29,30)/b28-12-.
What are the key properties of 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 576.22 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).